GENERAL INFO

Title: florpyrauxifen_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378115
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1955.84399366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8307 -3.9320 -4.5871 6.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0853 -109.9365 -146.3240 2.0609 3.2006 -2.7776

JOB |

Energies

Energy Value Units
SCF Done: -1955.84399366 Eh
Zero-point correction 0.195339 Eh
Thermal correction to Energy 0.215954 Eh
Thermal correction to Enthalpy 0.216898 Eh
Thermal correction to Gibbs Free Energy 0.144087 Eh
Sum of electronic and zero-point Energies -1955.648655 Eh
Sum of electronic and thermal Energies -1955.628040 Eh
Sum of electronic and thermal Enthalpies -1955.627096 Eh
Sum of electronic and thermal Free Energies -1955.699907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8307 -3.9320 -4.5871 6.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0853 -109.9365 -146.3240 2.0609 3.2006 -2.7776

JOB |

Energies

Energy Value Units
SCF Done: -1955.84399366 Eh

Energy Value Units
HF -1955.8439937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8307 -3.9320 -4.5871 6.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0853 -109.9365 -146.3240 2.0609 3.2006 -2.7776

JOB |

Energies

Energy Value Units
SCF Done: -1955.84399366 Eh

Energy Value Units
HF -1955.8439937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8307 -3.9320 -4.5871 6.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0853 -109.9365 -146.3240 2.0609 3.2006 -2.7776

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1955.92521847 Eh

Energy Value Units
HF -1955.9252185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6978 -3.9900 -4.4616 6.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3445 -109.8226 -145.3391 2.0119 3.8788 -2.7972

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